9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine

C66H45NO — CID 135229754

IUPAC9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)c3cccc(-c4ccccc4)c3)cccc21
InChIInChI=1S/C66H45NO/c1-65(2)55-26-12-11-25-54(55)62-57(65)28-15-29-61(62)67(49-21-14-20-46(40-49)42-16-4-3-5-17-42)48-35-30-43(31-36-48)47-32-37-53-52-24-10-13-27-56(52)66(60(53)41-47)58-38-33-44-18-6-8-22-50(44)63(58)68-64-51-23-9-7-19-45(51)34-39-59(64)66/h3-41H,1-2H3
InChIKeyBBOXEASMZCLLEB-UHFFFAOYSA-N
MW868.09 g/mol
LogP17.57
Rot. Bonds5

About 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine

9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine (PubChem CID 135229754) has the molecular formula C66H45NO and a molecular weight of 868.09 g/mol. Its IUPAC name is 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine
PubChem CID135229754
Molecular FormulaC66H45NO
Molecular Weight868.09 g/mol
Exact Mass867.35
IUPAC Name9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)c3cccc(-c4ccccc4)c3)cccc21
InChIInChI=1S/C66H45NO/c1-65(2)55-26-12-11-25-54(55)62-57(65)28-15-29-61(62)67(49-21-14-20-46(40-49)42-16-4-3-5-17-42)48-35-30-43(31-36-48)47-32-37-53-52-24-10-13-27-56(52)66(60(53)41-47)58-38-33-44-18-6-8-22-50(44)63(58)68-64-51-23-9-7-19-45(51)34-39-59(64)66/h3-41H,1-2H3
InChIKeyBBOXEASMZCLLEB-UHFFFAOYSA-N
XLogP17.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.09
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine with MolForge

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Related Compounds

9,9-dimethyl-N-(2-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)fluoren-4-amine;9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)fluoren-4-amine
CID 160813482
N-(3-phenylphenyl)-N-(4-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 135229554
N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 140918851
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 129259070
N-(9,9-dimethylfluoren-3-yl)-N-(9,9'-spirobi[fluorene]-4-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-amine
CID 135229631
N-(9,9-dimethylfluoren-4-yl)-N-(9,9'-spirobi[fluorene]-3-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 135229808
N-(9,9-dimethylfluoren-3-yl)-N-(9,9'-spirobi[fluorene]-3-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 135229752
N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 135229405
N-(9,9-dimethylfluoren-4-yl)-N-(2-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 135229942
N-(3,5-diphenylphenyl)-N-(3-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 135229807
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 169019716
3-[4-(9',9'-dimethylspiro[fluorene-9,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 167117925

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine?
The IUPAC name of 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine (CID 135229754) is 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine.
What is the SMILES notation for 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine?
The canonical SMILES for 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)c3cccc(-c4ccccc4)c3)cccc21.
What is the InChIKey of 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine?
The InChIKey is BBOXEASMZCLLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45NO/c1-65(2)55-26-12-11-25-54(55)62-57(65)28-15-29-61(62)67(49-21-14-20-46(40-49)42-16-4-3-5-17-42)48-35-30-43(31-36-48)47-32-37-53-52-24-10-13-27-56(52)66(60(53)41-47)58-38-33-44-18-6-8-22-50(44)63(58)68-64-51-23-9-7-19-45(51)34-39-59(64)66/h3-41H,1-2H3.
What are the key properties of 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine?
9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine has a molecular weight of 868.09 g/mol, XLogP of 17.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)fluoren-4-amine is sourced from PubChem (CID 135229754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).